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1403850-91-8 | Butanamide, N-[(5S,8S,13aR,18bS)-5-(1,1-dimethylethyl)-17-fluoro-6,7,8,9,13a,14-hexahydro-2-[4-(hydroxymethyl)-2-oxazolyl]-7-oxo-1,4-epoxy-10,12-etheno-5H-[1,4]diazacyclotridecino[7',8':3,4]furo[2,3-b]indol-8-yl]-2-hydroxy-3-methyl-, (2S)-
CAS No: 1403850-91-8 Catalog No: AG001CC0 MDL No:
Product Description
Catalog Number:
AG001CC0
Chemical Name:
Butanamide, N-[(5S,8S,13aR,18bS)-5-(1,1-dimethylethyl)-17-fluoro-6,7,8,9,13a,14-hexahydro-2-[4-(hydroxymethyl)-2-oxazolyl]-7-oxo-1,4-epoxy-10,12-etheno-5H-[1,4]diazacyclotridecino[7',8':3,4]furo[2,3-b]indol-8-yl]-2-hydroxy-3-methyl-, (2S)-
CAS Number:
1403850-91-8
Molecular Formula:
C34H36FN5O7
Molecular Weight:
645.6773
IUPAC Name:
(2S)-N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
InChI:
InChI=1S/C34H36FN5O7/c1-15(2)25(42)29(44)37-22-11-16-6-9-23-20(10-16)34(19-12-17(35)7-8-21(19)38-32(34)46-23)27-24(30-36-18(13-41)14-45-30)39-31(47-27)26(33(3,4)5)40-28(22)43/h6-10,12,14-15,22,25-26,32,38,41-42H,11,13H2,1-5H3,(H,37,44)(H,40,43)/t22-,25-,26+,32+,34-/m0/s1
InChI Key:
ASKSNRMVOUTNLC-UQGRYWQXSA-N
SMILES:
OCc1coc(n1)c1nc2oc1[C@@]13[C@@H](Oc4c1cc(cc4)C[C@@H](C(=O)N[C@H]2C(C)(C)C)NC(=O)[C@H](C(C)C)O)Nc1c3cc(F)cc1
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
645.26g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
645.688g/mol
Monoisotopic Mass:
645.26g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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